# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/c9da032a-3f99-4a68-b598-023a2e71a0b2/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for AcOF / F-43m (216) / materials id 36526](https://mdr.nims.go.jp/datasets/0228975b-cbc7-4f1b-a968-555bd3e44a46) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:28:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)Number of symmetry operations in supercell: 768------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.949336240000000 2.949336240000000 b 2.949336240000000 0.000000000000000 2.949336240000000 c 2.949336240000000 2.949336240000000 0.000000000000000Atomic positions (fractional): *1 Ac 0.00000000000000 0.00000000000000 0.00000000000000 227.000 *2 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 *3 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.898672480000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.898672480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.898672480000001Atomic positions (fractional): *1 Ac 0.00000000000000 0.00000000000000 0.00000000000000 227.000 > 1 2 Ac 0.00000000000000 0.50000000000000 0.50000000000000 227.000 > 1 3 Ac 0.50000000000000 0.00000000000000 0.50000000000000 227.000 > 1 4 Ac 0.50000000000000 0.50000000000000 0.00000000000000 227.000 > 1 *5 F 0.25000000000000 0.25000000000000 0.75000000000000 18.998 > 2 6 F 0.25000000000000 0.75000000000000 0.25000000000000 18.998 > 2 7 F 0.75000000000000 0.25000000000000 0.25000000000000 18.998 > 2 8 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 > 2 *9 O 0.25000000000000 0.75000000000000 0.75000000000000 15.999 > 3 10 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999 > 3 11 O 0.75000000000000 0.75000000000000 0.25000000000000 15.999 > 3 12 O 0.75000000000000 0.25000000000000 0.75000000000000 15.999 > 3-------------------------------- super cell --------------------------------Lattice vectors: a 11.797344960000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.797344960000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.797344960000002Atomic positions (fractional): *1 Ac 0.00000000000000 0.00000000000000 0.00000000000000 227.000 > 1 2 Ac 0.50000000000000 0.00000000000000 0.00000000000000 227.000 > 1 3 Ac 0.00000000000000 0.50000000000000 0.00000000000000 227.000 > 1 4 Ac 0.50000000000000 0.50000000000000 0.00000000000000 227.000 > 1 5 Ac 0.00000000000000 0.00000000000000 0.50000000000000 227.000 > 1 6 Ac 0.50000000000000 0.00000000000000 0.50000000000000 227.000 > 1 7 Ac 0.00000000000000 0.50000000000000 0.50000000000000 227.000 > 1 8 Ac 0.50000000000000 0.50000000000000 0.50000000000000 227.000 > 1 9 Ac 0.00000000000000 0.25000000000000 0.25000000000000 227.000 > 1 10 Ac 0.50000000000000 0.25000000000000 0.25000000000000 227.000 > 1 11 Ac 0.00000000000000 0.75000000000000 0.25000000000000 227.000 > 1 12 Ac 0.50000000000000 0.75000000000000 0.25000000000000 227.000 > 1 13 Ac 0.00000000000000 0.25000000000000 0.75000000000000 227.000 > 1 14 Ac 0.50000000000000 0.25000000000000 0.75000000000000 227.000 > 1 15 Ac 0.00000000000000 0.75000000000000 0.75000000000000 227.000 > 1 16 Ac 0.50000000000000 0.75000000000000 0.75000000000000 227.000 > 1 17 Ac 0.25000000000000 0.00000000000000 0.25000000000000 227.000 > 1 18 Ac 0.75000000000000 0.00000000000000 0.25000000000000 227.000 > 1 19 Ac 0.25000000000000 0.50000000000000 0.25000000000000 227.000 > 1 20 Ac 0.75000000000000 0.50000000000000 0.25000000000000 227.000 > 1 21 Ac 0.25000000000000 0.00000000000000 0.75000000000000 227.000 > 1 22 Ac 0.75000000000000 0.00000000000000 0.75000000000000 227.000 > 1 23 Ac 0.25000000000000 0.50000000000000 0.75000000000000 227.000 > 1 24 Ac 0.75000000000000 0.50000000000000 0.75000000000000 227.000 > 1 25 Ac 0.25000000000000 0.25000000000000 0.00000000000000 227.000 > 1 26 Ac 0.75000000000000 0.25000000000000 0.00000000000000 227.000 > 1 27 Ac 0.25000000000000 0.75000000000000 0.00000000000000 227.000 > 1 28 Ac 0.75000000000000 0.75000000000000 0.00000000000000 227.000 > 1 29 Ac 0.25000000000000 0.25000000000000 0.50000000000000 227.000 > 1 30 Ac 0.75000000000000 0.25000000000000 0.50000000000000 227.000 > 1 31 Ac 0.25000000000000 0.75000000000000 0.50000000000000 227.000 > 1 32 Ac 0.75000000000000 0.75000000000000 0.50000000000000 227.000 > 1 *33 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 2 34 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 2 35 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 2 36 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 2 37 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 2 38 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 2 39 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 2 40 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 2 41 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 2 42 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 2 43 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 2 44 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 2 45 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 2 46 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 2 47 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 2 48 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 2 49 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 2 50 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 2 51 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 2 52 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 2 53 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 2 54 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 2 55 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 2 56 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 2 57 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 2 58 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 2 59 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 2 60 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 2 61 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 2 62 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 2 63 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 2 64 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 2 *65 O 0.12500000000000 0.37500000000000 0.37500000000000 15.999 > 3 66 O 0.62500000000000 0.37500000000000 0.37500000000000 15.999 > 3 67 O 0.12500000000000 0.87500000000000 0.37500000000000 15.999 > 3 68 O 0.62500000000000 0.87500000000000 0.37500000000000 15.999 > 3 69 O 0.12500000000000 0.37500000000000 0.87500000000000 15.999 > 3 70 O 0.62500000000000 0.37500000000000 0.87500000000000 15.999 > 3 71 O 0.12500000000000 0.87500000000000 0.87500000000000 15.999 > 3 72 O 0.62500000000000 0.87500000000000 0.87500000000000 15.999 > 3 73 O 0.12500000000000 0.12500000000000 0.12500000000000 15.999 > 3 74 O 0.62500000000000 0.12500000000000 0.12500000000000 15.999 > 3 75 O 0.12500000000000 0.62500000000000 0.12500000000000 15.999 > 3 76 O 0.62500000000000 0.62500000000000 0.12500000000000 15.999 > 3 77 O 0.12500000000000 0.12500000000000 0.62500000000000 15.999 > 3 78 O 0.62500000000000 0.12500000000000 0.62500000000000 15.999 > 3 79 O 0.12500000000000 0.62500000000000 0.62500000000000 15.999 > 3 80 O 0.62500000000000 0.62500000000000 0.62500000000000 15.999 > 3 81 O 0.37500000000000 0.37500000000000 0.12500000000000 15.999 > 3 82 O 0.87500000000000 0.37500000000000 0.12500000000000 15.999 > 3 83 O 0.37500000000000 0.87500000000000 0.12500000000000 15.999 > 3 84 O 0.87500000000000 0.87500000000000 0.12500000000000 15.999 > 3 85 O 0.37500000000000 0.37500000000000 0.62500000000000 15.999 > 3 86 O 0.87500000000000 0.37500000000000 0.62500000000000 15.999 > 3 87 O 0.37500000000000 0.87500000000000 0.62500000000000 15.999 > 3 88 O 0.87500000000000 0.87500000000000 0.62500000000000 15.999 > 3 89 O 0.37500000000000 0.12500000000000 0.37500000000000 15.999 > 3 90 O 0.87500000000000 0.12500000000000 0.37500000000000 15.999 > 3 91 O 0.37500000000000 0.62500000000000 0.37500000000000 15.999 > 3 92 O 0.87500000000000 0.62500000000000 0.37500000000000 15.999 > 3 93 O 0.37500000000000 0.12500000000000 0.87500000000000 15.999 > 3 94 O 0.87500000000000 0.12500000000000 0.87500000000000 15.999 > 3 95 O 0.37500000000000 0.62500000000000 0.87500000000000 15.999 > 3 96 O 0.87500000000000 0.62500000000000 0.87500000000000 15.999 > 3----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.5680455 0.0000000 0.0000000 0.0000000 3.5680455 0.0000000 0.0000000 0.0000000 3.5680455-------------------------- Born effective charges -------------------------- 1 Ac 3.9719076 0.0000000 0.0000000 0.0000000 3.9719076 0.0000000 0.0000000 0.0000000 3.9719076 2 F -1.5605805 0.0000000 0.0000000 0.0000000 -1.5605805 0.0000000 0.0000000 0.0000000 -1.5605805 3 O -2.4113272 0.0000000 0.0000000 0.0000000 -2.4113272 0.0000000 0.0000000 0.0000000 -2.4113272----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.031Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.035--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288Permutation basis: 1710/1710Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 85Number of blocks in projector: 85Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 2--- Eigsh_solver_block: 1 / 2 ---Block_size: 51Use standard eigh solver.--- Eigsh_solver_block: 2 / 2 ---Block_size: 34Use standard eigh solver.Tree of FC basis block matrices:- (85, 82), data: False|-- (34, 34), data: True|-- (51, 48), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 09:28:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:28:52]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.949336240000000 2.949336240000000 b 2.949336240000000 0.000000000000000 2.949336240000000 c 2.949336240000000 2.949336240000000 0.000000000000000Atomic positions (fractional): 1 Ac 0.00000000000000 0.00000000000000 0.00000000000000 227.000 2 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 3 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 11.797344960000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.797344960000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.797344960000002Atomic positions (fractional): 1 Ac 0.00000000000000 0.00000000000000 0.00000000000000 227.000 > 1 2 Ac 0.50000000000000 0.00000000000000 0.00000000000000 227.000 > 1 3 Ac 0.00000000000000 0.50000000000000 0.00000000000000 227.000 > 1 4 Ac 0.50000000000000 0.50000000000000 0.00000000000000 227.000 > 1 5 Ac 0.00000000000000 0.00000000000000 0.50000000000000 227.000 > 1 6 Ac 0.50000000000000 0.00000000000000 0.50000000000000 227.000 > 1 7 Ac 0.00000000000000 0.50000000000000 0.50000000000000 227.000 > 1 8 Ac 0.50000000000000 0.50000000000000 0.50000000000000 227.000 > 1 9 Ac 0.00000000000000 0.25000000000000 0.25000000000000 227.000 > 1 10 Ac 0.50000000000000 0.25000000000000 0.25000000000000 227.000 > 1 11 Ac 0.00000000000000 0.75000000000000 0.25000000000000 227.000 > 1 12 Ac 0.50000000000000 0.75000000000000 0.25000000000000 227.000 > 1 13 Ac 0.00000000000000 0.25000000000000 0.75000000000000 227.000 > 1 14 Ac 0.50000000000000 0.25000000000000 0.75000000000000 227.000 > 1 15 Ac 0.00000000000000 0.75000000000000 0.75000000000000 227.000 > 1 16 Ac 0.50000000000000 0.75000000000000 0.75000000000000 227.000 > 1 17 Ac 0.25000000000000 0.00000000000000 0.25000000000000 227.000 > 1 18 Ac 0.75000000000000 0.00000000000000 0.25000000000000 227.000 > 1 19 Ac 0.25000000000000 0.50000000000000 0.25000000000000 227.000 > 1 20 Ac 0.75000000000000 0.50000000000000 0.25000000000000 227.000 > 1 21 Ac 0.25000000000000 0.00000000000000 0.75000000000000 227.000 > 1 22 Ac 0.75000000000000 0.00000000000000 0.75000000000000 227.000 > 1 23 Ac 0.25000000000000 0.50000000000000 0.75000000000000 227.000 > 1 24 Ac 0.75000000000000 0.50000000000000 0.75000000000000 227.000 > 1 25 Ac 0.25000000000000 0.25000000000000 0.00000000000000 227.000 > 1 26 Ac 0.75000000000000 0.25000000000000 0.00000000000000 227.000 > 1 27 Ac 0.25000000000000 0.75000000000000 0.00000000000000 227.000 > 1 28 Ac 0.75000000000000 0.75000000000000 0.00000000000000 227.000 > 1 29 Ac 0.25000000000000 0.25000000000000 0.50000000000000 227.000 > 1 30 Ac 0.75000000000000 0.25000000000000 0.50000000000000 227.000 > 1 31 Ac 0.25000000000000 0.75000000000000 0.50000000000000 227.000 > 1 32 Ac 0.75000000000000 0.75000000000000 0.50000000000000 227.000 > 1 33 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 33 34 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 33 35 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 33 36 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 33 37 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 33 38 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 33 39 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 33 40 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 33 41 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 33 42 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 33 43 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 33 44 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 33 45 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 33 46 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 33 47 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 33 48 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 33 49 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 33 50 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 33 51 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 33 52 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 33 53 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 33 54 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 33 55 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 33 56 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 33 57 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 33 58 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 33 59 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 33 60 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 33 61 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 33 62 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 33 63 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 33 64 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 33 65 O 0.12500000000000 0.37500000000000 0.37500000000000 15.999 > 65 66 O 0.62500000000000 0.37500000000000 0.37500000000000 15.999 > 65 67 O 0.12500000000000 0.87500000000000 0.37500000000000 15.999 > 65 68 O 0.62500000000000 0.87500000000000 0.37500000000000 15.999 > 65 69 O 0.12500000000000 0.37500000000000 0.87500000000000 15.999 > 65 70 O 0.62500000000000 0.37500000000000 0.87500000000000 15.999 > 65 71 O 0.12500000000000 0.87500000000000 0.87500000000000 15.999 > 65 72 O 0.62500000000000 0.87500000000000 0.87500000000000 15.999 > 65 73 O 0.12500000000000 0.12500000000000 0.12500000000000 15.999 > 65 74 O 0.62500000000000 0.12500000000000 0.12500000000000 15.999 > 65 75 O 0.12500000000000 0.62500000000000 0.12500000000000 15.999 > 65 76 O 0.62500000000000 0.62500000000000 0.12500000000000 15.999 > 65 77 O 0.12500000000000 0.12500000000000 0.62500000000000 15.999 > 65 78 O 0.62500000000000 0.12500000000000 0.62500000000000 15.999 > 65 79 O 0.12500000000000 0.62500000000000 0.62500000000000 15.999 > 65 80 O 0.62500000000000 0.62500000000000 0.62500000000000 15.999 > 65 81 O 0.37500000000000 0.37500000000000 0.12500000000000 15.999 > 65 82 O 0.87500000000000 0.37500000000000 0.12500000000000 15.999 > 65 83 O 0.37500000000000 0.87500000000000 0.12500000000000 15.999 > 65 84 O 0.87500000000000 0.87500000000000 0.12500000000000 15.999 > 65 85 O 0.37500000000000 0.37500000000000 0.62500000000000 15.999 > 65 86 O 0.87500000000000 0.37500000000000 0.62500000000000 15.999 > 65 87 O 0.37500000000000 0.87500000000000 0.62500000000000 15.999 > 65 88 O 0.87500000000000 0.87500000000000 0.62500000000000 15.999 > 65 89 O 0.37500000000000 0.12500000000000 0.37500000000000 15.999 > 65 90 O 0.87500000000000 0.12500000000000 0.37500000000000 15.999 > 65 91 O 0.37500000000000 0.62500000000000 0.37500000000000 15.999 > 65 92 O 0.87500000000000 0.62500000000000 0.37500000000000 15.999 > 65 93 O 0.37500000000000 0.12500000000000 0.87500000000000 15.999 > 65 94 O 0.87500000000000 0.12500000000000 0.87500000000000 15.999 > 65 95 O 0.37500000000000 0.62500000000000 0.87500000000000 15.999 > 65 96 O 0.87500000000000 0.62500000000000 0.87500000000000 15.999 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.5680455 0.0000000 0.0000000 0.0000000 3.5680455 0.0000000 0.0000000 0.0000000 3.5680455-------------------------- Born effective charges -------------------------- 1 Ac 3.9719076 0.0000000 0.0000000 0.0000000 3.9719076 0.0000000 0.0000000 0.0000000 3.9719076 2 F -1.5605805 0.0000000 0.0000000 0.0000000 -1.5605805 0.0000000 0.0000000 0.0000000 -1.5605805 3 O -2.4113272 0.0000000 0.0000000 0.0000000 -2.4113272 0.0000000 0.0000000 0.0000000 -2.4113272----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Computing fc3[ 65, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xzy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:28:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:28:54]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]Spacegroup: F-43m (216)------------------------------ primitive cell ------------------------------Lattice vectors: a 0.000000000000000 2.949336240000000 2.949336240000000 b 2.949336240000000 0.000000000000000 2.949336240000000 c 2.949336240000000 2.949336240000000 0.000000000000000Atomic positions (fractional): 1 Ac 0.00000000000000 0.00000000000000 0.00000000000000 227.000 2 F 0.75000000000000 0.75000000000000 0.75000000000000 18.998 3 O 0.25000000000000 0.25000000000000 0.25000000000000 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 11.797344960000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.797344960000002 0.000000000000000 c 0.000000000000000 0.000000000000000 11.797344960000002Atomic positions (fractional): 1 Ac 0.00000000000000 0.00000000000000 0.00000000000000 227.000 > 1 2 Ac 0.50000000000000 0.00000000000000 0.00000000000000 227.000 > 1 3 Ac 0.00000000000000 0.50000000000000 0.00000000000000 227.000 > 1 4 Ac 0.50000000000000 0.50000000000000 0.00000000000000 227.000 > 1 5 Ac 0.00000000000000 0.00000000000000 0.50000000000000 227.000 > 1 6 Ac 0.50000000000000 0.00000000000000 0.50000000000000 227.000 > 1 7 Ac 0.00000000000000 0.50000000000000 0.50000000000000 227.000 > 1 8 Ac 0.50000000000000 0.50000000000000 0.50000000000000 227.000 > 1 9 Ac 0.00000000000000 0.25000000000000 0.25000000000000 227.000 > 1 10 Ac 0.50000000000000 0.25000000000000 0.25000000000000 227.000 > 1 11 Ac 0.00000000000000 0.75000000000000 0.25000000000000 227.000 > 1 12 Ac 0.50000000000000 0.75000000000000 0.25000000000000 227.000 > 1 13 Ac 0.00000000000000 0.25000000000000 0.75000000000000 227.000 > 1 14 Ac 0.50000000000000 0.25000000000000 0.75000000000000 227.000 > 1 15 Ac 0.00000000000000 0.75000000000000 0.75000000000000 227.000 > 1 16 Ac 0.50000000000000 0.75000000000000 0.75000000000000 227.000 > 1 17 Ac 0.25000000000000 0.00000000000000 0.25000000000000 227.000 > 1 18 Ac 0.75000000000000 0.00000000000000 0.25000000000000 227.000 > 1 19 Ac 0.25000000000000 0.50000000000000 0.25000000000000 227.000 > 1 20 Ac 0.75000000000000 0.50000000000000 0.25000000000000 227.000 > 1 21 Ac 0.25000000000000 0.00000000000000 0.75000000000000 227.000 > 1 22 Ac 0.75000000000000 0.00000000000000 0.75000000000000 227.000 > 1 23 Ac 0.25000000000000 0.50000000000000 0.75000000000000 227.000 > 1 24 Ac 0.75000000000000 0.50000000000000 0.75000000000000 227.000 > 1 25 Ac 0.25000000000000 0.25000000000000 0.00000000000000 227.000 > 1 26 Ac 0.75000000000000 0.25000000000000 0.00000000000000 227.000 > 1 27 Ac 0.25000000000000 0.75000000000000 0.00000000000000 227.000 > 1 28 Ac 0.75000000000000 0.75000000000000 0.00000000000000 227.000 > 1 29 Ac 0.25000000000000 0.25000000000000 0.50000000000000 227.000 > 1 30 Ac 0.75000000000000 0.25000000000000 0.50000000000000 227.000 > 1 31 Ac 0.25000000000000 0.75000000000000 0.50000000000000 227.000 > 1 32 Ac 0.75000000000000 0.75000000000000 0.50000000000000 227.000 > 1 33 F 0.12500000000000 0.12500000000000 0.37500000000000 18.998 > 33 34 F 0.62500000000000 0.12500000000000 0.37500000000000 18.998 > 33 35 F 0.12500000000000 0.62500000000000 0.37500000000000 18.998 > 33 36 F 0.62500000000000 0.62500000000000 0.37500000000000 18.998 > 33 37 F 0.12500000000000 0.12500000000000 0.87500000000000 18.998 > 33 38 F 0.62500000000000 0.12500000000000 0.87500000000000 18.998 > 33 39 F 0.12500000000000 0.62500000000000 0.87500000000000 18.998 > 33 40 F 0.62500000000000 0.62500000000000 0.87500000000000 18.998 > 33 41 F 0.12500000000000 0.37500000000000 0.12500000000000 18.998 > 33 42 F 0.62500000000000 0.37500000000000 0.12500000000000 18.998 > 33 43 F 0.12500000000000 0.87500000000000 0.12500000000000 18.998 > 33 44 F 0.62500000000000 0.87500000000000 0.12500000000000 18.998 > 33 45 F 0.12500000000000 0.37500000000000 0.62500000000000 18.998 > 33 46 F 0.62500000000000 0.37500000000000 0.62500000000000 18.998 > 33 47 F 0.12500000000000 0.87500000000000 0.62500000000000 18.998 > 33 48 F 0.62500000000000 0.87500000000000 0.62500000000000 18.998 > 33 49 F 0.37500000000000 0.12500000000000 0.12500000000000 18.998 > 33 50 F 0.87500000000000 0.12500000000000 0.12500000000000 18.998 > 33 51 F 0.37500000000000 0.62500000000000 0.12500000000000 18.998 > 33 52 F 0.87500000000000 0.62500000000000 0.12500000000000 18.998 > 33 53 F 0.37500000000000 0.12500000000000 0.62500000000000 18.998 > 33 54 F 0.87500000000000 0.12500000000000 0.62500000000000 18.998 > 33 55 F 0.37500000000000 0.62500000000000 0.62500000000000 18.998 > 33 56 F 0.87500000000000 0.62500000000000 0.62500000000000 18.998 > 33 57 F 0.37500000000000 0.37500000000000 0.37500000000000 18.998 > 33 58 F 0.87500000000000 0.37500000000000 0.37500000000000 18.998 > 33 59 F 0.37500000000000 0.87500000000000 0.37500000000000 18.998 > 33 60 F 0.87500000000000 0.87500000000000 0.37500000000000 18.998 > 33 61 F 0.37500000000000 0.37500000000000 0.87500000000000 18.998 > 33 62 F 0.87500000000000 0.37500000000000 0.87500000000000 18.998 > 33 63 F 0.37500000000000 0.87500000000000 0.87500000000000 18.998 > 33 64 F 0.87500000000000 0.87500000000000 0.87500000000000 18.998 > 33 65 O 0.12500000000000 0.37500000000000 0.37500000000000 15.999 > 65 66 O 0.62500000000000 0.37500000000000 0.37500000000000 15.999 > 65 67 O 0.12500000000000 0.87500000000000 0.37500000000000 15.999 > 65 68 O 0.62500000000000 0.87500000000000 0.37500000000000 15.999 > 65 69 O 0.12500000000000 0.37500000000000 0.87500000000000 15.999 > 65 70 O 0.62500000000000 0.37500000000000 0.87500000000000 15.999 > 65 71 O 0.12500000000000 0.87500000000000 0.87500000000000 15.999 > 65 72 O 0.62500000000000 0.87500000000000 0.87500000000000 15.999 > 65 73 O 0.12500000000000 0.12500000000000 0.12500000000000 15.999 > 65 74 O 0.62500000000000 0.12500000000000 0.12500000000000 15.999 > 65 75 O 0.12500000000000 0.62500000000000 0.12500000000000 15.999 > 65 76 O 0.62500000000000 0.62500000000000 0.12500000000000 15.999 > 65 77 O 0.12500000000000 0.12500000000000 0.62500000000000 15.999 > 65 78 O 0.62500000000000 0.12500000000000 0.62500000000000 15.999 > 65 79 O 0.12500000000000 0.62500000000000 0.62500000000000 15.999 > 65 80 O 0.62500000000000 0.62500000000000 0.62500000000000 15.999 > 65 81 O 0.37500000000000 0.37500000000000 0.12500000000000 15.999 > 65 82 O 0.87500000000000 0.37500000000000 0.12500000000000 15.999 > 65 83 O 0.37500000000000 0.87500000000000 0.12500000000000 15.999 > 65 84 O 0.87500000000000 0.87500000000000 0.12500000000000 15.999 > 65 85 O 0.37500000000000 0.37500000000000 0.62500000000000 15.999 > 65 86 O 0.87500000000000 0.37500000000000 0.62500000000000 15.999 > 65 87 O 0.37500000000000 0.87500000000000 0.62500000000000 15.999 > 65 88 O 0.87500000000000 0.87500000000000 0.62500000000000 15.999 > 65 89 O 0.37500000000000 0.12500000000000 0.37500000000000 15.999 > 65 90 O 0.87500000000000 0.12500000000000 0.37500000000000 15.999 > 65 91 O 0.37500000000000 0.62500000000000 0.37500000000000 15.999 > 65 92 O 0.87500000000000 0.62500000000000 0.37500000000000 15.999 > 65 93 O 0.37500000000000 0.12500000000000 0.87500000000000 15.999 > 65 94 O 0.87500000000000 0.12500000000000 0.87500000000000 15.999 > 65 95 O 0.37500000000000 0.62500000000000 0.87500000000000 15.999 > 65 96 O 0.87500000000000 0.62500000000000 0.87500000000000 15.999 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.5680455 0.0000000 0.0000000 0.0000000 3.5680455 0.0000000 0.0000000 0.0000000 3.5680455-------------------------- Born effective charges -------------------------- 1 Ac 3.9719076 0.0000000 0.0000000 0.0000000 3.9719076 0.0000000 0.0000000 0.0000000 3.9719076 2 F -1.5605805 0.0000000 0.0000000 0.0000000 -1.5605805 0.0000000 0.0000000 0.0000000 -1.5605805 3 O -2.4113272 0.0000000 0.0000000 0.0000000 -2.4113272 0.0000000 0.0000000 0.0000000 -2.4113272----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000001 (xyz) -0.00000001 (xyz) -0.00000001 (xzy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 15 15 15 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 1.12, Number of G-points: 307, Lambda: 0.22Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------